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lammps/examples/qeq/log.15Feb16.qeq.buck.g++.4
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LAMMPS (15 Feb 2016)
# This example demonstrates the use of various fix qeq variants with
# that defines and uses charges, in this case pair_style buck/coul/long
units metal
atom_style charge
read_data data.aC
orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203)
1 by 2 by 2 MPI processor grid
reading atoms ...
1200 atoms
replicate 2 2 2
orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405)
1 by 2 by 2 MPI processor grid
9600 atoms
pair_style buck/coul/long 12.0
pair_coeff 2 2 1388.77 .3623188 175.0
pair_coeff 1 2 18003 .2052124 133.5381
pair_coeff 1 1 0 .1 0
kspace_style ewald 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
3200 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
6400 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
thermo_style custom step pe c_q1 c_q2 v_qtot spcpu
thermo 10
timestep 0.0001
velocity all create 300.0 1281937
fix 1 all nve
#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/dynamic 1 10 1.0e-4 100 param.qeq2
fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2
run 100
Ewald initialization ...
G vector (1/distance) = 0.305064
estimated absolute RMS force accuracy = 2.07629e-05
estimated relative force accuracy = 1.44191e-06
KSpace vectors: actual max1d max3d = 13556 20 34460
kxmax kymax kzmax = 18 18 20
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 8 8 9
Memory usage per processor = 22.8544 Mbytes
Step PotEng q1 q2 qtot S/CPU
0 -27457.215 0.85227886 -0.42613943 2.1373125e-11 0
10 -27626.057 0.85486228 -0.42743114 2.4556357e-11 2.5540579
20 -27975.085 0.85968531 -0.42984266 6.0481398e-11 2.1404073
30 -28552.627 0.86755661 -0.4337783 1.3278623e-10 2.0419173
40 -29133.643 0.87426387 -0.43713193 6.3664629e-11 2.0338224
50 -29697.01 0.8794039 -0.43970195 8.5492502e-11 2.0248457
60 -30342 0.88478594 -0.44239297 1.3096724e-10 2.0459077
70 -31081.139 0.89069733 -0.44534866 1.5188562e-10 2.1726062
80 -31792.732 0.89506635 -0.44753317 1.3960744e-10 2.3350176
90 -32424.752 0.89714841 -0.44857421 1.1641532e-10 2.2406318
100 -32998.353 0.89755721 -0.44877861 8.0035534e-11 2.3247991
Loop time of 45.8779 on 4 procs for 100 steps with 9600 atoms
Performance: 0.019 ns/day, 1274.386 hours/ns, 2.180 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.9256 | 4.0039 | 4.0664 | 2.6 | 8.73
Kspace | 24.225 | 24.347 | 24.445 | 1.6 | 53.07
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.12152 | 0.21473 | 0.28551 | 14.7 | 0.47
Output | 0.0010197 | 0.0011217 | 0.0011744 | 0.2 | 0.00
Modify | 17.303 | 17.304 | 17.304 | 0.0 | 37.72
Other | | 0.007412 | | | 0.02
Nlocal: 2400 ave 2400 max 2400 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 11550 ave 11550 max 11550 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 735200 ave 740758 max 729642 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 2940800
Ave neighs/atom = 306.333
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:46
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